Electronic structure of the putative room-temperature superconductor Pb9Cu(PO4)6O
Liang Si, Karsten Held
DOI 10.1103/PhysRevB.108.L121110 · Physical Review B
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Abstract
A recent paper [Lee et al., J. Kor. Cryst. Growth Cryst. Technol. 33, 61 (2023)] provides some experimental indications that Pb10−xCux(PO4)6O with x≈1, coined LK-99, might be a room-temperature superconductor at ambient pressure. Our density-functional theory (DFT) calculations show lattice parameters and a volume contraction with x, very similar to experiment. The DFT electronic structure shows Cu2+ in a 3d9 configuration with two flat Cu bands crossing the Fermi energy. This puts Pb9Cu(PO4)6O in an ultracorrelated regime and suggests that, without doping, it is a Mott or charge-transfer insulator. If doped, such an electronic structure might support flat-band superconductivity or a correlation-enhanced electron-phonon mechanism, whereas a diamagnet without superconductivity appears to be rather at odds with our results.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| Pb9Cu(PO4)6O Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 400 | Pressure unresolved | unknown |
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